(E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

C24H28N2O3 — CID 51337925

IUPAC(E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)N2CCCC2Cc2ccccc2)cc1
InChIInChI=1S/C24H28N2O3/c1-18(25-23(27)15-12-19-10-13-22(29-2)14-11-19)24(28)26-16-6-9-21(26)17-20-7-4-3-5-8-20/h3-5,7-8,10-15,18,21H,6,9,16-17H2,1-2H3,(H,25,27)/b15-12+
InChIKeyHPCQCJNLFTXNPZ-NTCAYCPXSA-N
MW392.50 g/mol
LogP3.45
Rot. Bonds7

About (E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 51337925) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID51337925
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)N2CCCC2Cc2ccccc2)cc1
InChIInChI=1S/C24H28N2O3/c1-18(25-23(27)15-12-19-10-13-22(29-2)14-11-19)24(28)26-16-6-9-21(26)17-20-7-4-3-5-8-20/h3-5,7-8,10-15,18,21H,6,9,16-17H2,1-2H3,(H,25,27)/b15-12+
InChIKeyHPCQCJNLFTXNPZ-NTCAYCPXSA-N
XLogP3.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18161234
(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 57340462
(E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide
CID 30665525
(E)-3-(4-methoxyphenyl)-N-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18160171
(E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 55943474
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915
(E)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 51166216
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-N-(1-propylpiperidin-4-yl)propanamide
CID 102603957
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one
CID 159719020
methyl 2-benzylazepane-1-carboxylate
CID 102314657

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 51337925) is (E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(C)C(=O)N2CCCC2Cc2ccccc2)cc1.
What is the InChIKey of (E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is HPCQCJNLFTXNPZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-18(25-23(27)15-12-19-10-13-22(29-2)14-11-19)24(28)26-16-6-9-21(26)17-20-7-4-3-5-8-20/h3-5,7-8,10-15,18,21H,6,9,16-17H2,1-2H3,(H,25,27)/b15-12+.
What are the key properties of (E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 392.50 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 51337925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).